2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol

C22H19F7N2OS — CID 45135540

IUPAC2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol
SMILESCc1cccc(/N=c2\scc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2CCO)c1C
InChIInChI=1S/C22H19F7N2OS/c1-13-4-3-5-17(14(13)2)30-19-31(10-11-32)18(12-33-19)15-6-8-16(9-7-15)20(23,24)21(25,26)22(27,28)29/h3-9,12,32H,10-11H2,1-2H3/b30-19-
InChIKeyWVCWAKVPLMRRAO-FSGOGVSDSA-N
MW492.46 g/mol
LogP6.35
Rot. Bonds6

About 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol

2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol (PubChem CID 45135540) has the molecular formula C22H19F7N2OS and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol
PubChem CID45135540
Molecular FormulaC22H19F7N2OS
Molecular Weight492.46 g/mol
Exact Mass492.11
IUPAC Name2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol
SMILESCc1cccc(/N=c2\scc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2CCO)c1C
InChIInChI=1S/C22H19F7N2OS/c1-13-4-3-5-17(14(13)2)30-19-31(10-11-32)18(12-33-19)15-6-8-16(9-7-15)20(23,24)21(25,26)22(27,28)29/h3-9,12,32H,10-11H2,1-2H3/b30-19-
InChIKeyWVCWAKVPLMRRAO-FSGOGVSDSA-N
XLogP6.35
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol?
The IUPAC name of 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol (CID 45135540) is 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol is Cc1cccc(/N=c2\scc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2CCO)c1C.
What is the InChIKey of 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol?
The InChIKey is WVCWAKVPLMRRAO-FSGOGVSDSA-N. The full InChI is InChI=1S/C22H19F7N2OS/c1-13-4-3-5-17(14(13)2)30-19-31(10-11-32)18(12-33-19)15-6-8-16(9-7-15)20(23,24)21(25,26)22(27,28)29/h3-9,12,32H,10-11H2,1-2H3/b30-19-.
What are the key properties of 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol?
2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol has a molecular weight of 492.46 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylphenyl)imino-4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,3-thiazol-3-yl]ethanol is sourced from PubChem (CID 45135540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).